PC-Compounds ::= { { id { id cid 5425492 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 12, 16, 11, 8, 9, 8, 11, 13, 9, 11, 18, 8, 9, 10, 12, 17, 14, 19, 20, 21, 15, 22, 16, 23, 24 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 10, rtop 12, rbottom 17, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, conformers { { x { { 26691, 10, -4 }, { 79128, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44487, 10, -4 }, { 75837, 10, -4 }, { 55608, 10, -4 }, { 61808, 10, -4 }, { 68008, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { 9067, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -4945, 10, -4 }, { -7024, 10, -4 }, { 1636, 10, -4 }, { 162, 10, -2 }, { 81, 10, -2 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -9094, 10, -4 }, { -12688, 10, -4 }, { 2284, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 14, 15 }, aid2 { 12, 16, 14, 15, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 392, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07330006000000000000000000000000001200000002C00 00000000000000018000001E04100000000C0085D004B30183C000088C02215210008300802008 194888190800C888202AA851108400002883022889860000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-5-(2-thienylmethylene)-2-thioxo-hexahydropyr imidine-4,6-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene) -1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethy lidene)-1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene) -1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene) -1,3-diazinane-4,6-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(5Z)-1-methyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidi ne-4,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H8N2O2S2/c1-12-9(14)7(8(13)11-10(12)15)5-6-3-2 -4-16-6/h2-5H,1H3,(H,11,13,15)/b7-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KPIIMIARIQSBMH-ALCCZGGFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "252.00271985" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H8N2O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "252.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=O)/C(=C\C2=CC=CS2)/C(=O)NC1=S" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "252.00271985" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }